CID 480338

Schembl12709381

Structural Information

Molecular Formula
C37H52N4O9S
SMILES
CCN(C1=CC(=CC=C1)S(=O)(=O)N(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)CC(C)(C)CCC#N)C(=O)OC(C)(C)C
InChI
InChI=1S/C37H52N4O9S/c1-7-41(35(44)50-36(2,3)4)27-15-11-16-28(22-27)51(45,46)40(25-37(5,6)18-12-19-38)23-31(42)30(21-26-13-9-8-10-14-26)39-34(43)49-32-24-48-33-29(32)17-20-47-33/h8-11,13-16,22,29-33,42H,7,12,17-18,20-21,23-25H2,1-6H3,(H,39,43)/t29-,30-,31+,32-,33+/m0/s1
InChIKey
GHVZEMUWQOQOED-NKVOBILMSA-N
Compound name
tert-butyl N-[3-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-cyano-2,2-dimethylbutyl)sulfamoyl]phenyl]-N-ethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

728.3455 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.35278 279.4
[M+Na]+ 751.33472 276.0
[M-H]- 727.33822 286.4
[M+NH4]+ 746.37932 276.9
[M+K]+ 767.30866 278.5
[M+H-H2O]+ 711.34276 266.4
[M+HCOO]- 773.34370 281.5
[M+CH3COO]- 787.35935 287.7
[M+Na-2H]- 749.32017 296.0
[M]+ 728.34495 281.3
[M]- 728.34605 281.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe